Data quality metrics extracted from 5smn.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data
{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.2",
  "uuid": "9f14cf624791ffcc918dc89c1f211668",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 111.926,
    "b": 52.568,
    "c": 44.593,
    "alpha": 90.00,
    "beta": 102.93,
    "gamma": 90.00
  },
  "wavelengths": [0.91263],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [54.520,1.360],
    "number_observations": 158683,
    "number_observations_unique": 53628,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.068
      },
      {
        "type": "R(meas)",
        "value": 0.082
      },
      {
        "type": "R(pim)",
        "value": 0.046
      },
      {
        "type": "I/SigI",
        "value": 14.600
      },
      {
        "type": "Completeness",
        "value": 98.800
      },
      {
        "type": "Redundancy",
        "value": 3.000
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.380,1.360],
      "number_observations": 5261,
      "number_observations_unique": 2448,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.069
        },
        {
          "type": "R(meas)",
          "value": 1.395
        },
        {
          "type": "R(pim)",
          "value": 0.885
        },
        {
          "type": "I/SigI",
          "value": 0.700
        },
        {
          "type": "Completeness",
          "value": 91.800
        },
        {
          "type": "Redundancy",
          "value": 2.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.304
        }
      ]
    },
    {
      "resolution_limits": [54.520,7.440],
      "number_observations": 1218,
      "number_observations_unique": 355,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.020
        },
        {
          "type": "R(meas)",
          "value": 0.023
        },
        {
          "type": "R(pim)",
          "value": 0.013
        },
        {
          "type": "I/SigI",
          "value": 103.500
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

Table 1 generated from MXLIMS-JSON (via JavaScript):


Binned data generated from MXLIMS-JSON (via JavaScript):